4494059
  -OEChem-05241310303D

 60 63  0     0  0  0  0  0  0999 V2000
   -5.6347    2.4338    0.2738 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2760    0.6784   -0.8487 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1194    0.5856    1.3236 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -4.7075   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    2.0691    0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    4.5993   -0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -1.3253    1.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   -0.3855   -0.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -0.7234    0.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -0.3410   -0.1223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329   -1.7571    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -2.8941   -0.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -1.1906   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226    0.6488    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -2.5641   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    0.9338   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    1.5237    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    1.8978   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786   -2.8511   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -3.4662   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -3.6686   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501    1.0899    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -2.7967   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    1.5326    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    3.1678   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    2.4373    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -2.4584    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    3.7073   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    4.0725   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -2.3251   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -1.6487    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -1.1769   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296   -1.5151   -1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685    2.3361    2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    5.8759   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828   -1.8483    3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    0.0541   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    2.5895    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -3.8153   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -4.2744   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -4.3753    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -1.8840   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.5485    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344    3.4797   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -2.8518    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    5.0376   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -2.5807   -2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -1.1849   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    3.4094    2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    1.7886    2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    1.9959    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    5.7933   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    6.4262   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    6.4565   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -1.4921    3.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -2.9426    3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -1.4618    3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141   -0.7867   -2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652    0.6925   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    0.6712   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  2  0  0  0  0
  5 26  1  0  0  0  0
  5 34  1  0  0  0  0
  6 28  1  0  0  0  0
  6 35  1  0  0  0  0
  7 31  1  0  0  0  0
  7 36  1  0  0  0  0
  8 32  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 29  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 27 31  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 29 46  1  0  0  0  0
 30 33  2  0  0  0  0
 30 47  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 48  1  0  0  0  0
 34 49  1  0  0  0  0
 34 50  1  0  0  0  0
 34 51  1  0  0  0  0
 35 52  1  0  0  0  0
 35 53  1  0  0  0  0
 35 54  1  0  0  0  0
 36 55  1  0  0  0  0
 36 56  1  0  0  0  0
 36 57  1  0  0  0  0
 37 58  1  0  0  0  0
 37 59  1  0  0  0  0
 37 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4494059

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
139
78
158
155
102
134
10
151
70
145
163
83
137
160
88
144
89
51
93
69
135
68
128
5
17
148
112
150
86
66
119
143
124
54
121
141
6
82
64
116
80
133
159
122
126
118
37
140
3
157
36
108
120
85
38
162
129
96
77
123
52
65
107
45
33
101
2
125
142
138
115
9
113
63
8
149
161
73
154
87
57
131
127
97
46
79
132
95
59
23
109
76
4
104
156
91
105
146
110
26
55
114
44
56
94
71
20
40
98
92
41
16
29
136
35
25
84
117
19
50
147
72
53
32
100
81
48
90
99
49
111
74
27
153
31
21
34
11
152
106
42
22
15
103
14
75
12
47
28
18
39
67
61
24
30
7
43
58
60
13
130
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.34
10 -0.58
11 -0.71
12 -0.73
13 -0.03
14 -0.17
15 -0.09
16 0.35
17 -0.14
18 0.09
19 0.14
2 -0.34
20 0.72
21 0.44
22 1.16
23 -0.14
24 -0.15
25 -0.15
26 0.08
27 -0.15
28 0.08
29 -0.15
3 -0.34
30 -0.15
31 0.08
32 0.08
33 -0.15
34 0.28
35 0.28
36 0.28
37 0.28
38 0.15
39 0.15
4 -0.57
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.36
6 -0.36
7 -0.36
8 -0.36
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 11 acceptor
1 12 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 9 11 13 15 19 rings
6 18 24 25 26 28 29 rings
6 23 27 30 31 32 33 rings
6 9 10 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
004492EB00000001

> <PUBCHEM_MMFF94_ENERGY>
124.5579

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.038

> <PUBCHEM_SHAPE_FINGERPRINT>
10581848 127 17765170379354136296
10581848 31 18057049003848469777
10864689 126 18269278971893007166
1100329 8 18411425020284451087
11513181 2 17697326475072474862
12128747 34 17274532114404038576
12422481 6 17984393469448806298
12553582 1 18339072688436955286
12788726 201 18044384829124668576
13402501 40 18341614785190676758
13617811 41 18265890260034840861
14020679 6 18114478785964554203
14117953 113 18268426824290150966
14394314 77 18337963298221309932
14725015 67 17907289958167738498
14790565 3 17619638986395165465
14849402 71 18267880385188281345
15274700 259 17460857520691709597
15320467 1 18410860936248400758
15781502 409 17607823995040736658
15927050 60 17980206614631698268
16067689 134 18054526707337282649
161222 619 17414959635649563560
19301679 30 17975420436696529379
19319366 153 17676768669633833978
20764821 26 18337660997011283262
21033648 29 17632285783628091554
21814621 53 15430602715132417117
22311459 1 18338519626337155679
23559900 14 18343021129034282429
24771293 8 18201143365727224705
24771750 20 18191038982949344629
3680242 22 18263926535903445050
463206 1 18336277816016098948
53794403 172 18338802333151848437
5776283 40 17616553074184571596
6004065 56 18339913832682018813
6823239 73 18201720669899335578
9543594 6 18268707380396645306

> <PUBCHEM_SHAPE_MULTIPOLES>
690.35
12.17
7.04
1.55
7.87
5.55
-0.89
-1.8
-0.45
-2.85
1.33
-3.01
-0.41
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1505.015

> <PUBCHEM_SHAPE_VOLUME>
379.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$